4-({1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase ID: 594163
• Molecular Formular: C19H29ClN2O3
• Molecular Mass: 368.89816
• Monoisotopic Mass: 368.18667048
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)Cl)C(CN2CCOCC2)CCCC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H29ClN2O3/c1-23-17-7-6-15(18(20)19(17)24-2)13-22-8-4-3-5-16(22)14-21-9-11-25-12-10-21/h6-7,16H,3-5,8-14H2,1-2H3
• InChIKey: QWJQQNBNGALING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-2-yl}methyl)morpholine
• Synonyms: 4-{[1-(2-chloro-3,4-dimethoxybenzyl)piperidin-2-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.396554
• LogD (pH = 7.4): 2.1856968
• Log P: 2.913622
• Molar Refractivity: 101.2377 cm^3
• Polarizability: 39.803288 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -3.16
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6